(E)-3-(5-methylthiophen-2-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide

C21H26N2OS — CID 8969652

IUPAC(E)-3-(5-methylthiophen-2-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCc2ccccc2CN2CCCCC2)s1
InChIInChI=1S/C21H26N2OS/c1-17-9-10-20(25-17)11-12-21(24)22-15-18-7-3-4-8-19(18)16-23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-16H2,1H3,(H,22,24)/b12-11+
InChIKeyIWFDNVUPAQRXEU-VAWYXSNFSA-N
MW354.52 g/mol
LogP4.37
Rot. Bonds6

About (E)-3-(5-methylthiophen-2-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide

(E)-3-(5-methylthiophen-2-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 8969652) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is (E)-3-(5-methylthiophen-2-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-methylthiophen-2-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID8969652
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name(E)-3-(5-methylthiophen-2-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCc2ccccc2CN2CCCCC2)s1
InChIInChI=1S/C21H26N2OS/c1-17-9-10-20(25-17)11-12-21(24)22-15-18-7-3-4-8-19(18)16-23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-16H2,1H3,(H,22,24)/b12-11+
InChIKeyIWFDNVUPAQRXEU-VAWYXSNFSA-N
XLogP4.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(2-chlorophenyl)methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9427455
(E)-3-(2-fluorophenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8969489
(E)-3-(2-chlorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9142549
(E)-3-(3-methylthiophen-2-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9143238
(E)-3-(4-methoxyphenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 38740120
(E)-3-(3-methoxyphenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 38740186
2,5-dimethyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]thiophene-3-carboxamide
CID 24551030
N-(1H-benzimidazol-2-ylmethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 78910043
(E)-3-(5-methylthiophen-2-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 8589449
(E)-3-phenyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8544564
2-(2-fluorophenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8810729
(E)-3-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 134049552

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methylthiophen-2-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-methylthiophen-2-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide (CID 8969652) is (E)-3-(5-methylthiophen-2-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-methylthiophen-2-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-methylthiophen-2-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide is Cc1ccc(/C=C/C(=O)NCc2ccccc2CN2CCCCC2)s1.
What is the InChIKey of (E)-3-(5-methylthiophen-2-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is IWFDNVUPAQRXEU-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-17-9-10-20(25-17)11-12-21(24)22-15-18-7-3-4-8-19(18)16-23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-16H2,1H3,(H,22,24)/b12-11+.
What are the key properties of (E)-3-(5-methylthiophen-2-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide?
(E)-3-(5-methylthiophen-2-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 354.52 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methylthiophen-2-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 8969652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).